3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride

C16H17ClF3NO — CID 170456477

IUPAC3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride
SMILESCl.NCCCOc1ccccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO.ClH/c17-16(18,19)14-8-3-1-6-12(14)13-7-2-4-9-15(13)21-11-5-10-20;/h1-4,6-9H,5,10-11,20H2;1H
InChIKeyDFTDKGRMGRSADV-UHFFFAOYSA-N
MW331.77 g/mol
LogP4.52
Rot. Bonds5

About 3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride

3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride (PubChem CID 170456477) has the molecular formula C16H17ClF3NO and a molecular weight of 331.77 g/mol. Its IUPAC name is 3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride
PubChem CID170456477
Molecular FormulaC16H17ClF3NO
Molecular Weight331.77 g/mol
Exact Mass331.10
IUPAC Name3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride
SMILESCl.NCCCOc1ccccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO.ClH/c17-16(18,19)14-8-3-1-6-12(14)13-7-2-4-9-15(13)21-11-5-10-20;/h1-4,6-9H,5,10-11,20H2;1H
InChIKeyDFTDKGRMGRSADV-UHFFFAOYSA-N
XLogP4.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2-fluoropropan-2-yl)phenoxy]propan-1-amine
CID 115027439
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
1-(trifluoromethoxy)-2-[2-(trifluoromethyl)phenyl]benzene
CID 91059190
4-(2-phenylphenoxy)butan-1-amine;hydrochloride
CID 3046513
3-[2-(1,2-oxazol-3-yl)phenoxy]propan-1-amine
CID 154238889
2-(2-phenylphenoxy)ethanamine;hydrochloride
CID 2876913
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445
4-[2-(trifluoromethyl)phenoxy]butanimidamide
CID 24702923
4-[2-(3-aminopropoxy)phenyl]-1,3-thiazol-2-amine
CID 28857982
5-[2-(trifluoromethyl)phenoxy]pentanimidamide
CID 54965748
3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 69026601
2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111107570

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride?
The IUPAC name of 3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride (CID 170456477) is 3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride?
The canonical SMILES for 3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride is Cl.NCCCOc1ccccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride?
The InChIKey is DFTDKGRMGRSADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO.ClH/c17-16(18,19)14-8-3-1-6-12(14)13-7-2-4-9-15(13)21-11-5-10-20;/h1-4,6-9H,5,10-11,20H2;1H.
What are the key properties of 3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride?
3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride has a molecular weight of 331.77 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 170456477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).